1-(4-fluoro-1,1-dioxothian-4-yl)ethanone

C7H11FO3S — CID 105447962

IUPAC1-(4-fluoro-1,1-dioxothian-4-yl)ethanone
SMILESCC(=O)C1(F)CCS(=O)(=O)CC1
InChIInChI=1S/C7H11FO3S/c1-6(9)7(8)2-4-12(10,11)5-3-7/h2-5H2,1H3
InChIKeyNLKPBHBOKALBSU-UHFFFAOYSA-N
MW194.23 g/mol
LogP0.49
Rot. Bonds1

About 1-(4-fluoro-1,1-dioxothian-4-yl)ethanone

1-(4-fluoro-1,1-dioxothian-4-yl)ethanone (PubChem CID 105447962) has the molecular formula C7H11FO3S and a molecular weight of 194.23 g/mol. Its IUPAC name is 1-(4-fluoro-1,1-dioxothian-4-yl)ethanone.

Molecular Properties

Compound Name1-(4-fluoro-1,1-dioxothian-4-yl)ethanone
PubChem CID105447962
Molecular FormulaC7H11FO3S
Molecular Weight194.23 g/mol
Exact Mass194.04
IUPAC Name1-(4-fluoro-1,1-dioxothian-4-yl)ethanone
SMILESCC(=O)C1(F)CCS(=O)(=O)CC1
InChIInChI=1S/C7H11FO3S/c1-6(9)7(8)2-4-12(10,11)5-3-7/h2-5H2,1H3
InChIKeyNLKPBHBOKALBSU-UHFFFAOYSA-N
XLogP0.49
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.23
LogP ≤ 50.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(4-fluoro-1,1-dioxothian-4-yl)ethanone?
The IUPAC name of 1-(4-fluoro-1,1-dioxothian-4-yl)ethanone (CID 105447962) is 1-(4-fluoro-1,1-dioxothian-4-yl)ethanone.
What is the SMILES notation for 1-(4-fluoro-1,1-dioxothian-4-yl)ethanone?
The canonical SMILES for 1-(4-fluoro-1,1-dioxothian-4-yl)ethanone is CC(=O)C1(F)CCS(=O)(=O)CC1.
What is the InChIKey of 1-(4-fluoro-1,1-dioxothian-4-yl)ethanone?
The InChIKey is NLKPBHBOKALBSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11FO3S/c1-6(9)7(8)2-4-12(10,11)5-3-7/h2-5H2,1H3.
What are the key properties of 1-(4-fluoro-1,1-dioxothian-4-yl)ethanone?
1-(4-fluoro-1,1-dioxothian-4-yl)ethanone has a molecular weight of 194.23 g/mol, XLogP of 0.49, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluoro-1,1-dioxothian-4-yl)ethanone is sourced from PubChem (CID 105447962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).